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U5As5N

Alexandria ALEX

Alex-ID: agm003673869 · Space group: C2/m (#12)

Basic Information

Formula
U5As5N
Alex-ID
agm003673869
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.33
ų
Cell a
5.6139
Å
Cell b
6.9452
Å
Cell c
7.6628
Å
α angle
107.36
°
β angle
90.00
°
γ angle
113.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U5As5N
U
5.00 · 45.5%
As
5.00 · 45.5%
N
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2920
eV/atom
Formation energy
-0.6094
eV/atom
Corrected total energy
-94.3449
eV
Raw total energy
-94.3449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
19.9669
Total magnetisation
11.0864
μB

Additional Information

Prototype ID

AB5C5_36_spg12

Decomposition

UAs U2AsN2 U3As4

Computed at

2022-04-09 15:56:17.711469

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003673869).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003673869
data_agm003673869
_cell_length_a     5.61388
_cell_length_b     6.94519
_cell_length_c     7.66282
_cell_angle_alpha  107.36224
_cell_angle_beta   90.00000
_cell_angle_gamma  113.83826
_cell_volume       258.32872
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  U1 U 0.85475 0.70950 0.14105 1.00000
  U2 U 0.84985 0.69971 0.70309 1.00000
  U3 U 0.50000 0.00000 0.00000 1.00000
  U4 U 0.15015 0.30029 0.29691 1.00000
  U5 U 0.14525 0.29050 0.85895 1.00000
  As1 As 0.68786 0.37571 0.33328 1.00000
  As2 As 0.65515 0.31030 0.81004 1.00000
  As3 As 0.00000 0.00000 0.50000 1.00000
  As4 As 0.34485 0.68970 0.18996 1.00000
  As5 As 0.31214 0.62429 0.66672 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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